Molecule card · MolClass #18639

121

121: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18639
InChIKey: DICGJIGWKLVUGL-DEOSSOPVSA-N
Canonical SMILES: CN(CC(=O)NC(CCCCN)C(=O)C(=O)NCCN1CCOCC1)C(=O)c2ccccc2Sc3ccccc3(C#N)
Standard InChI: InChI=1S/C30H38N6O5S/c1-35(30(40)23-9-3-5-12-26(23)42-25-11-4-2-8-22(25)20-32)21-27(37)34-24(10-6-7-13-31)28(38)29(39)33-14-15-36-16-18-41-19-17-36/h2-5,8-9,11-12,24H,6-7,10,13-19,21,31H2,1H3,(H,33,39)(H,34,37)/t24-/m0/s1
Stored Murcko scaffold: [N]([CH]c1ccccc1Sc2ccccc2)C[CH]NC[CH][CH]NCCN3CCOCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.339; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 121